[Pw_forum] noncollinear stress + GGA not implemented

Julen Ibanez Azpiroz jibanez008 at ikasle.ehu.es
Mon Apr 11 15:00:13 CEST 2011

Dear B. Li,

I did a calculation in a noncollinear system ('noncolin=true') not with
'vc-relax'but with 'relax' option for relaxation, using pseudopotentials
built with GGA parametrization. The PW output also told me

     entering subroutine stress ...

     Message from routine stres:
     noncollinear stress + GGA not implemented

so it did not compute the stress. Aniway, it did compute the forces, and
relax succesfully the system taking into account these forces, using the
  bfgs_ndim = 3,
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
So, in principle, you can relax a noncollinear system using GGA parametrized
pseudopotentials, if that is what you want. Hope this helps.


 Julen Ibañez Azpiroz
 Materia Kondentsatuaren Fisika Saila
 Zientzia eta Teknologia Fakultatea
 Euskal Herriko Unibertsitatea
 644 Posta Kutxatila, 48080 Bilbo, Spain

 Telefonoa: +34 946015326
 Mail: jibanez008 at ikasle.ehu.es
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